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VITASM-ZINC04740104

 MMsINC code: MMs03963361
Type: Neutral
Formula: C26H22N2O3
SMILES:   O=C1N(C(C(OC)=O)C)C(c2c1cccc2)c1c2c([nH]c1-c1ccccc1)cccc2
InChI:   InChI=1/C26H22N2O3/c1-16(26(30)31-2)28-24(18-12-6-7-13-19(18)25(28)29)22-20-14-8-9-15-21(20)27-23(22)17-10-4-3-5-11-17/h3-16,24,27H,1-2H3/t16-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -6.73578  SlogP: 5.0371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.463152  Sterimol/B1: 2.02744  Sterimol/B2: 5.21475  Sterimol/B3: 7.26806
  Sterimol/B4: 9.2629  Sterimol/L: 14.3934 
 
 Surface and Volume Properties
  Accessible surface: 643.556  Positive charged surface: 390.398  Negative charged surface: 252.229  Volume: 397
  Hydrophobic surface: 567.822  Hydrophilic surface: 75.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.